Table 3.
Top 30 bioactive ingredients of KCMMs according to the number of targets.
| Mol ID | Ingredient (KCMMs, in Chinese pinyin) | OB | DL | TCMSP | SWISS | ETCM | SymMap | Total |
|---|---|---|---|---|---|---|---|---|
| Mol000098 | Quercetin (Yin Chen, Zhi Zi) | 46.43 | 0.28 | 146 | 103 | 57 | 150 | 271 |
| Mol000422 | Kaempferol (Zhi Zi) | 41.88 | 0.24 | 57 | 103 | 72 | 51 | 198 |
| Mol000354 | Isorhamnetin (Yin Chen) | 49.60 | 0.31 | 32 | 103 | 53 | 20 | 168 |
| Mol002341 | Hesperetin (Zhi Qiao) | 70.31 | 0.27 | 6 | 104 | 54 | 5 | 153 |
| Mol000275 | Trametenolic acid (Fu Ling) | 38.71 | 0.80 | 1 | 89 | 80 | 1 | 152 |
| Mol008040 | Eupalitin (Yin Chen) | 46.11 | 0.33 | 12 | 100 | 51 | 10 | 150 |
| Mol004328 | Naringenin (Yu Jin, Zhi Qiao) | 59.29 | 0.21 | 35 | 92 | 44 | 35 | 150 |
| Mol004609 | Areapillin (Yin Chen) | 48.96 | 0.41 | 13 | 100 | 48 | — | 148 |
| Mol008039 | Isoarcapillin (Yin Chen) | 57.40 | 0.41 | 11 | 101 | 42 | 7 | 145 |
| Mol000006 | Luteolin (Dan Shen) | 36.16 | 0.25 | 54 | 23 | 72 | 55 | 143 |
| Mol000300 | Dehydroeburicoic acid (Fu Ling) | 44.17 | 0.83 | — | 67 | 79 | — | 133 |
| Mol003095 | Corymbosin (Zhi Zi) | 51.96 | 0.41 | 21 | 103 | — | 13 | 122 |
| Mol008041 | Eupatolitin (Yin Chen) | 42.55 | 0.37 | 8 | 73 | 44 | 7 | 120 |
| Mol007155 | Tanshinone IIb (Dan Shen) | 65.26 | 0.45 | 12 | 105 | — | 10 | 118 |
| Mol007120 | Miltionone II (Dan Shen) | 71.03 | 0.44 | 7 | 109 | 1 | 6 | 117 |
| Mol007081 | Danshenol B (Dan Shen) | 57.95 | 0.56 | 6 | 110 | 5 | 6 | 116 |
| Mol004561 | Sudan III (Zhi Zi) | 84.07 | 0.59 | 11 | 106 | 0 | 7 | 113 |
| Mol007069 | Przewaquinone C (Dan Shen) | 55.74 | 0.40 | 20 | 98 | 0 | 11 | 112 |
| Mol007077 | Sclareol (Dan Shen) | 43.67 | 0.21 | 1 | 111 | 0 | 1 | 112 |
| Mol004316 | 1,7-Diphenyl-3-acetoxy-6(E)-hepten (Yu Jin) | 48.47 | 0.22 | — | 111 | —- | — | 111 |
| Mol000279 | Cerevisterol (Fu Ling, Zhu Ling) | 37.96 | 0.77 | 1 | 108 | 0 | 1 | 110 |
| Mol007274 | Skrofulein (Yin Chen) | 30.35 | 0.30 | 8 | 103 | 0 | 7 | 110 |
| Mol007041 | 2-Isopropyl-8-methylphenanthrene-3,4-dione (Dan Shen) | 40.86 | 0.23 | 31 | 79 | 13 | 17 | 109 |
| Mol007245 | 3-Methylkempferol (Zhi Zi) | 60.16 | 0.26 | 9 | 103 | 0 | 6 | 109 |
| Mol007050 | XH-14 (Dan Shen) | 62.78 | 0.40 | 10 | 106 | 0 | 7 | 106 |
| Mol000358 | Beta-sitosterol (Yu Jin, Zhi Qiao, Zhi Zi, Yin Chen) | 36.91 | 0.75 | 35 | 41 | 44 | 14 | 106 |
| Mol000822 | Polyporusterone G (Zhu Ling) | 33.43 | 0.81 | 1 | 106 | 0 | 1 | 106 |
| Mol007036 | Arucadiol (Dan Shen) | 33.77 | 0.29 | 15 | 89 | 0 | 13 | 105 |
| Mol008047 | Artepillin A (Yin Chen) | 68.32 | 0.24 | 16 | 92 | 0 | 12 | 104 |
| Mol000285 | Polyporenic acid C (Fu Ling) | 38.26 | 0.82 | — | 103 | — | — | 103 |
DL: drug-likeness; OB: oral bioavailability; SWISS: SwissTargetPrediction. Mol IDs are from TCMSP.